CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16769 (5883)

Formula C₅H₆NO₄

MW 144.11

InChIKey COJBGNAUUSNXHX-APJABNQMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.7

logP -0.3941

PSA 97.46

MR 31.0282

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.27966

PM7_Total_Energy_ev -2064.9543

PM7_Electronic_Energy_ev -8540.91492

PM7_Dipole_Debye 14.55326

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.678

PM7_LUMO_Energy_ev 3.771

PM7_COSMO_Area_square_ang 169.22

PM7_COSMO_Volue_cubic_ang 161.7

PM7_Electron_Affinity_ev -3.771

PM7_Ionization_Energy_ev 4.678

PM7_Energy_Gap_ev 8.449

PM7_Global_Hardness_ev 4.2245

PM7_Global_Softness_ev 0.23671440407148775

PM7_Chemical_Potential_ev -0.4535

PM7_Electronigativity_ev 0.4535

PM7_Back_Donation_Energy_ev -1.056125

PM7_Electrophilicity_ev 0.024341608474375664

OPENEYE_Name 5-amino-2,5-dioxo-pentanoate

SMILES C(=O)(C(=O)[O-])CCC(=O)N

Canonical_SMILES NC(=O)CCC(=O)C(=O)O

InChI 1/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)/p-1/fC5H6NO4/h6H2/q-1

InChI_3D 1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)

AuxInfo 1/1/N:4,5,1,3,2,6,8,10,7,9/E:(9,10)/F:m/E:m/rA:16nCCCCCNO-OOOHHHHHH/rB:s1;;s1;s3s4;s3;s2;d1;d2;d3;s4;s4;s5;s5;s6;s6;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;-2.5,2.5981,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1,3.4641,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;-2.75,2.1651,0;-2.75,3.0311,0;

Duplicates ChEBI16769

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16769.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16769.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16769.sdf

Formula	C₅H₆NO₄
MW	144.11
InChIKey	COJBGNAUUSNXHX-APJABNQMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.7
logP	-0.3941
PSA	97.46
MR	31.0282
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.27966
PM7_Total_Energy_ev	-2064.9543
PM7_Electronic_Energy_ev	-8540.91492
PM7_Dipole_Debye	14.55326
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.678
PM7_LUMO_Energy_ev	3.771
PM7_COSMO_Area_square_ang	169.22
PM7_COSMO_Volue_cubic_ang	161.7
PM7_Electron_Affinity_ev	-3.771
PM7_Ionization_Energy_ev	4.678
PM7_Energy_Gap_ev	8.449
PM7_Global_Hardness_ev	4.2245
PM7_Global_Softness_ev	0.23671440407148775
PM7_Chemical_Potential_ev	-0.4535
PM7_Electronigativity_ev	0.4535
PM7_Back_Donation_Energy_ev	-1.056125
PM7_Electrophilicity_ev	0.024341608474375664
OPENEYE_Name	5-amino-2,5-dioxo-pentanoate
SMILES	C(=O)(C(=O)[O-])CCC(=O)N
Canonical_SMILES	NC(=O)CCC(=O)C(=O)O
InChI	1/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)/p-1/fC5H6NO4/h6H2/q-1
InChI_3D	1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)
AuxInfo	1/1/N:4,5,1,3,2,6,8,10,7,9/E:(9,10)/F:m/E:m/rA:16nCCCCCNO-OOOHHHHHH/rB:s1;;s1;s3s4;s3;s2;d1;d2;d3;s4;s4;s5;s5;s6;s6;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;-2.5,2.5981,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1,3.4641,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;-2.75,2.1651,0;-2.75,3.0311,0;
Duplicates	ChEBI16769
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16769.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16769.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16769.sdf